Chemoinformaics analysis of DIFFUSAROTENOID
Molecular Weight | 396.395 | nRot | 4 |
Heavy Atom Molecular Weight | 376.235 | nRig | 23 |
Exact Molecular Weight | 396.121 | nRing | 4 |
Solubility: LogS | -4.32 | nHRing | 2 |
Solubility: LogP | 3.776 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 55.6899 |
nHD | 2 | BPOL | 27.0081 |
QED | 0.633 |
Synth | 3.478 |
Natural Product Likeliness | 1.407 |
NR-PPAR-gamma | 0.773 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.022 |
Pgp-sub | 0.012 |
HIA | 0.004 |
CACO-2 | -4.819 |
MDCK | 0.0000119 |
BBB | 0.023 |
PPB | 0.98489 |
VDSS | 0.416 |
FU | 0.0170302 |
CYP1A2-inh | 0.791 |
CYP1A2-sub | 0.575 |
CYP2c19-inh | 0.904 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.895 |
CYP2c9-sub | 0.905 |
CYP2d6-inh | 0.585 |
CYP2d6-sub | 0.26 |
CYP3a4-inh | 0.545 |
CYP3a4-sub | 0.186 |
CL | 1.18 |
T12 | 0.574 |
hERG | 0.004 |
Ames | 0.878 |
ROA | 0.435 |
SkinSen | 0.415 |
Carcinogencity | 0.845 |
EI | 0.772 |
Respiratory | 0.534 |
NR-Aromatase | 0.887 |
Antiviral | Yes |
Prediction | 0.967499 |